Atomistic Simulation of the Lattice Properties of SnSe

Filanovich, A.N. and Lysogorskiy, Y.V. and Povzner, A.A.

Volume: 56 Pages: 169-174
DOI: 10.1134/S1063782622020051
Published: 2022

Abstract: A set of ab initio calculations of the energy of the ground state as a function of volume, elastic properties, and phonon spectra of tin selenide in its different crystal modifications has been performed. Based on the data set we obtained, the SnSe interatomic interaction potential has been built by implementing the atomic cluster expansion method. The potential has been used to study the temperature dependences of the thermal and elastic characteristics of SnSe in the quasi-harmonic approximation. © 2022, Pleiades Publishing, Ltd.

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